Chemical Physics Letters, Vol.502, No.1-3, 23-28, 2011
Theoretical Investigation of the gas-phase reactions of (CF3)(2)CHOCH3 with OH Radical
Kinetics and thermochemistry of the gas-phase reactions between (CF3)(2)CHOCH3 and OH radical are studied using the G2(MP2) and hybrid density functional model MPWB1 K method. The hydrogen abstraction reaction from the -CH3 group is found to be the dominant reaction channel, whereas hydrogen abstraction from the -CH site become equally important at higher temperature range. The G2(MP2) calculated total rate constant value of 1.88 x 10 (13) cm(3) molecule (1) s (1) at 298 K is found to be in very good agreement with the experimental value of (2.25+/-0.04) x 10 (13) cm(3) molecule (1) s (1). The rate constant value obtained from the MPWB1K method (5.53 x 10 (13) cm(3) molecule (1) s (1)) is found to be somewhat higher than the available experimental result. (C) 2010 Published by Elsevier B.V.